Metabolomics Structure Database

 
MW REGNO: 45778
Common Name:2-Furanmethanethiol
Systematic Name:furan-2-ylmethanethiol
RefMet Name:2-Furanmethanethiol
Synonyms: [PubChem Synonyms]
Exact Mass:
114.0139 (neutral)    Calculate m/z:
Formula:C5H6OS
InChIKey:ZFFTZDQKIXPDAF-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Heteroaromatic compounds [C0004144]
ClassyFire subclass:Heteroaromatic compounds [C0004144]
ClassyFire direct parent:Aromatic heteromonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:SCc1ccco1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7363
CHEBI ID:166536
HMDB ID:HMDB0032915
Chemspider ID:7085
Plant Metabolite Hub(Pmhub):MS000183550
PhytoHub ID:PHUB002518

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 93.82 Å3 molecule-1  
Toplogical Polar Sufrace Area: 13.14 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 1.71  
Molar Refractivity: 31.40  
Fraction sp3 Carbons: 0.20  
sp3 Carbons: 1  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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